4-(3-fluorophenyl)-2-methyl-4-oxobutanoic acid

• ChemBase ID: 282853
• Molecular Formular: C11H11FO3
• Molecular Mass: 210.2016432
• Monoisotopic Mass: 210.06922243
• SMILES: C(=O)(CC(C(=O)O)C)c1cc(F)ccc1
• Canonical SMILES: OC(=O)C(CC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C11H11FO3/c1-7(11(14)15)5-10(13)8-3-2-4-9(12)6-8/h2-4,6-7H,5H2,1H3,(H,14,15)
• InChIKey: CHYRXHBVBVPCLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)-2-methyl-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3-fluorophenyl)-2-methyl-4-oxobutanoic acid
• Synonyms: 4-(3-fluorophenyl)-2-methyl-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD04972256
• PubChem SID: 180668384
• PubChem CID: 13563124

CALCULATED PROPERTIES

• Acid pKa: 3.780627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3205355
• LogD (pH = 7.4): -1.229728
• Log P: 2.0414443
• Molar Refractivity: 52.145 cm^3
• Polarizability: 19.842999 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.782

Product Information

• Purity: 95%